O-methyl N-[[(5S)-2-oxo-3-(6-piperazin-1-yl-3-pyridinyl)-1,3-oxazolidin-5-yl]methyl]carbamothioate

C15H21N5O3S — CID 11552073

IUPACO-methyl N-[[(5S)-2-oxo-3-(6-piperazin-1-yl-3-pyridinyl)-1,3-oxazolidin-5-yl]methyl]carbamothioate
SMILESCOC(=S)NC[C@H]1CN(c2ccc(N3CCNCC3)nc2)C(=O)O1
InChIInChI=1S/C15H21N5O3S/c1-22-14(24)18-9-12-10-20(15(21)23-12)11-2-3-13(17-8-11)19-6-4-16-5-7-19/h2-3,8,12,16H,4-7,9-10H2,1H3,(H,18,24)/t12-/m0/s1
InChIKeyYXLURAZYAGODTL-LBPRGKRZSA-N
MW351.43 g/mol
LogP0.34
Rot. Bonds4

About O-methyl N-[[(5S)-2-oxo-3-(6-piperazin-1-yl-3-pyridinyl)-1,3-oxazolidin-5-yl]methyl]carbamothioate

O-methyl N-[[(5S)-2-oxo-3-(6-piperazin-1-yl-3-pyridinyl)-1,3-oxazolidin-5-yl]methyl]carbamothioate (PubChem CID 11552073) has the molecular formula C15H21N5O3S and a molecular weight of 351.43 g/mol. Its IUPAC name is O-methyl N-[[(5S)-2-oxo-3-(6-piperazin-1-yl-3-pyridinyl)-1,3-oxazolidin-5-yl]methyl]carbamothioate.

Molecular Properties

Compound NameO-methyl N-[[(5S)-2-oxo-3-(6-piperazin-1-yl-3-pyridinyl)-1,3-oxazolidin-5-yl]methyl]carbamothioate
PubChem CID11552073
Molecular FormulaC15H21N5O3S
Molecular Weight351.43 g/mol
Exact Mass351.14
IUPAC NameO-methyl N-[[(5S)-2-oxo-3-(6-piperazin-1-yl-3-pyridinyl)-1,3-oxazolidin-5-yl]methyl]carbamothioate
SMILESCOC(=S)NC[C@H]1CN(c2ccc(N3CCNCC3)nc2)C(=O)O1
InChIInChI=1S/C15H21N5O3S/c1-22-14(24)18-9-12-10-20(15(21)23-12)11-2-3-13(17-8-11)19-6-4-16-5-7-19/h2-3,8,12,16H,4-7,9-10H2,1H3,(H,18,24)/t12-/m0/s1
InChIKeyYXLURAZYAGODTL-LBPRGKRZSA-N
XLogP0.34
TPSA78.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

O-methyl N-[[(5S)-3-[6-[4-(1H-imidazole-2-carbonyl)piperazin-1-yl]-3-pyridinyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate
CID 11464972
O-methyl N-[[(5S)-2-oxo-3-[6-[4-(thiophene-2-carbothioyl)piperazin-1-yl]-3-pyridinyl]-1,3-oxazolidin-5-yl]methyl]carbamothioate
CID 11352030
N-[[(5S)-3-[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 11739921
N-[[2-oxo-3-(4-piperazin-1-ylphenyl)-1,3-oxazolidin-5-yl]methyl]acetamide
CID 21462605
O-methyl N-[[3-[4-(5,6-dihydro-1,2,4-oxadiazin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate
CID 75095692
N-[[(5S)-3-[6-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-3-pyridinyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 169098098
O-methyl N-[[(5S)-2-oxo-3-[4-(1-prop-2-ynyl-5,6-dihydro-1,2,4-triazin-4-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]carbamothioate
CID 45139159
N-[[(5S)-2-oxo-3-[6-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-3-pyridinyl]-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10435143
O-methyl N-[[3-[3-fluoro-4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate
CID 85140794
N-[[3-[4-[6-(1,1-dioxo-1,4-thiazinan-4-yl)-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 68938793
O-methyl N-[[3-[3-fluoro-4-[1-(2-pyrazin-2-ylethylcarbamoyl)-1,2,5-triazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate
CID 74434928
methane;O-methyl N-[[(5S)-3-[4-[1-(2-aminoacetyl)-1,2,5-triazepan-5-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate
CID 158038050

Frequently Asked Questions

What is the IUPAC name of O-methyl N-[[(5S)-2-oxo-3-(6-piperazin-1-yl-3-pyridinyl)-1,3-oxazolidin-5-yl]methyl]carbamothioate?
The IUPAC name of O-methyl N-[[(5S)-2-oxo-3-(6-piperazin-1-yl-3-pyridinyl)-1,3-oxazolidin-5-yl]methyl]carbamothioate (CID 11552073) is O-methyl N-[[(5S)-2-oxo-3-(6-piperazin-1-yl-3-pyridinyl)-1,3-oxazolidin-5-yl]methyl]carbamothioate.
What is the SMILES notation for O-methyl N-[[(5S)-2-oxo-3-(6-piperazin-1-yl-3-pyridinyl)-1,3-oxazolidin-5-yl]methyl]carbamothioate?
The canonical SMILES for O-methyl N-[[(5S)-2-oxo-3-(6-piperazin-1-yl-3-pyridinyl)-1,3-oxazolidin-5-yl]methyl]carbamothioate is COC(=S)NC[C@H]1CN(c2ccc(N3CCNCC3)nc2)C(=O)O1.
What is the InChIKey of O-methyl N-[[(5S)-2-oxo-3-(6-piperazin-1-yl-3-pyridinyl)-1,3-oxazolidin-5-yl]methyl]carbamothioate?
The InChIKey is YXLURAZYAGODTL-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H21N5O3S/c1-22-14(24)18-9-12-10-20(15(21)23-12)11-2-3-13(17-8-11)19-6-4-16-5-7-19/h2-3,8,12,16H,4-7,9-10H2,1H3,(H,18,24)/t12-/m0/s1.
What are the key properties of O-methyl N-[[(5S)-2-oxo-3-(6-piperazin-1-yl-3-pyridinyl)-1,3-oxazolidin-5-yl]methyl]carbamothioate?
O-methyl N-[[(5S)-2-oxo-3-(6-piperazin-1-yl-3-pyridinyl)-1,3-oxazolidin-5-yl]methyl]carbamothioate has a molecular weight of 351.43 g/mol, XLogP of 0.34, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for O-methyl N-[[(5S)-2-oxo-3-(6-piperazin-1-yl-3-pyridinyl)-1,3-oxazolidin-5-yl]methyl]carbamothioate is sourced from PubChem (CID 11552073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).